PERFORM Publications

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Title		Authors	PubMed ID
1	Hemodynamic performance and blood damage of the Intra-aortic pumps: A CFD-Based investigation	Aycan O; Park Y; Kadem L;	41863715 ENCS
2	Experimental Investigation of the Effect of a MitraClip on Left Ventricular Flow Dynamics	Teimouri K; Darwish A; Saleh W; Ng HD; Kadem L;	40325266 ENCS
3	Correlations of pilot trainees brainwave dynamics with subjective performance evaluations: insights from EEG microstate analysis	Zhao M; Law A; Su C; Jennings S; Bourgon A; Jia W; Larose MH; Bowness D; Zeng Y;	40109507 ENCS
4	Numerical investigation of the flow induced by a transcatheter intra-aortic entrainment pump	Park Y; Aycan O; Kadem L;	40014031 ENCS
5	The effect of micro-vessel viscosity on the resonance response of a two-microbubble system	Yusefi H; Helfield B;	39705920 BIOLOGY
6	In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin	Fatoki TH; Balogun TC; Ojewuyi AE; Omole AC; Olukayode OV; Adewumi AP; Umesi AJ; Ijeoma NP; Apooyin AE; Chinedu CP; Idowu IE; Isah MJ;	39439008 CHEMBIOCHEM
7	Cell Fate Dynamics Reconstruction Identifies TPT1 and PTPRZ1 Feedback Loops as Master Regulators of Differentiation in Pediatric Glioblastoma-Immune Cell Networks	Abicumaran Uthamacumaran	39420135 PSYCHOLOGY
8	In Silico Study of the Early Stages of Aggregation of β-Sheet Forming Antimicrobial Peptide GL13K	Hamidabad MN; Watson NA; Wright LN; Mansbach RA;	38572930 PHYSICS
9	Subharmonic resonance of phospholipid coated ultrasound contrast agent microbubbles	Yusefi H; Helfield B;	38217906 BIOLOGY
10	Microgeographic variation in demography and thermal regimes stabilize regional abundance of a widespread freshwater fish	Gallagher BK; Fraser DJ;	38071739 BIOLOGY
11	Multi-objective control optimization of isolated bridge using replicator controller and NSGA-II	Momeni Z; Bagchi A;	37662735 ENCS
12	The experimental multi-arm pendulum on a cart: A benchmark system for chaos, learning, and control	Kaheman K; Fasel U; Bramburger JJ; Strom B; Kutz JN; Brunton SL;	37637793 ENCS
13	Pushed to the edge: Spatial sorting can slow down invasions	Shaw AK; Lutscher F; Popovic L;	37198882 BIOLOGY
14	Microfluidics for long-term single-cell time-lapse microscopy: Advances and applications	Allard P; Papazotos F; Potvin-Trottier L;	36312536 BIOLOGY
15	The influence of inter-bubble spacing on the resonance response of ultrasound contrast agent microbubbles	Yusefi H; Helfield B;	36223708 BIOLOGY
16	Pilates training reduces blood pressure in older women with type 2 diabetes: A randomized controlled trial	Andrade IYTP; Melo KCB; Andrade KTP; Almeida LG; Moreira SR;	35500966 HKAP
17	Hypersaline Pore Water in Gulf of Mexico Beaches Prevented Efficient Biodegradation of Deepwater Horizon Beached Oil	Geng X; Khalil CA; Prince RC; Lee K; An C; Boufadel MC;	34617733 ENCS
18	Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors	Selvaraj C; Selvaraj G; Mohamed Ismail R; Vijayakumar R; Baazeem A; Wei DQ; Singh SK;	34220215 BIOLOGY
19	Effects of pH on an IDP conformational ensemble explored by molecular dynamics simulation.	Lindsay RJ, Mansbach RA, Gnanakaran S, Shen T	33581430 PHYSICS
20	Proper Orthogonal Decomposition Analysis of the Flow Downstream of a Dysfunctional Bileaflet Mechanical Aortic Valve.	Darwish A, Di Labbio G, Saleh W, Kadem L	33469847 ENCS
21	Cancer: A turbulence problem.	Uthamacumaran A	33142240 CONCORDIA
22	Simulation of Capillary Hemodynamics and Comparison with Experimental Results of Microphantom Perfusion Weighted Imaging.	S S, N RA	32637373 PHYSICS
23	Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.	Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y	31542686 ENCS
24	Differences in MEG and EEG power-law scaling explained by a coupling between spatial coherence and frequency: a simulation study.	Bénar CG, Grova C, Jirsa VK, Lina JM	31292816 PERFORM
25	Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.	Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC	26494420 CHEMISTRY
26	Beyond neutrality: disentangling the effects of species sorting and spurious correlations in community analysis.	Clappe S, Dray S, Peres-Neto PR	29723919 BIOLOGY

Title:	Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.
Authors:	Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y
Link:	https://www.ncbi.nlm.nih.gov/pubmed/31542686?dopt=Abstract
DOI:	10.1016/j.jmgm.2019.107450
Publication:	Journal of molecular graphics & modelling
Keywords:	Asphaltene'; s aggregation; Dynamics properties; Molecular dynamic (MD) simulation; Water-oil interfaces;
PMID:	31542686	Category:	J Mol Graph Model	Date Added:	2019-09-23
Dept Affiliation:	ENCS 1 Green Intelligence Environmental School, Yangtze Normal University, China; CanmetENERGY Devon Research Centre, Natural Resources Canada, 1 Oil Patch Drive, Devon, Alberta, T9G 1A8, Canada; Department of Building, Civil, and Environmental Engineering, Concordia University, Montreal, Quebec, H3G1M8, Canada; University of Alberta, 9211-116, Street NW, T6G 1H9, Edmonton, Alberta, Canada. Electronic address: 20180014@yznu.cn. 2 Department of Building, Civil, and Environmental Engineering, Concordia University, Montreal, Quebec, H3G1M8, Canada. 3 Green Intelligence Environmental School, Yangtze Normal University, China. 4 University of Alberta, 9211-116, Street NW, T6G 1H9, Edmonton, Alberta, Canada.

Description:

Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.

J Mol Graph Model. 2019 Sep 13;93:107450

Authors: Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y

Abstract

Molecular dynamics (MD) simulations were used to study the thermodynamic properties of asphalt binder components, namely asphaltene, and other solvents, such as pentane or toluene, before and after adding pentane or toluene. The two systems were compared by MD simulation under lots of molecules, temperature and pressure to predict their internal energy, structure, and density as a function of time or distance between molecules. Then the simulation results of the two systems were analyzed and compared to determine the influence of different solvents on asphaltene aggregation behavior. The results show that the asphaltenes with pentane or toluene in the two systems have different structure and dynamic characteristics and will produce different precipitation and aggregation characteristics. The aggregation behavior of asphaltene at water - oil interface with or without pentane or toluene was studied. The relationship between the molecular structure and the aggregation of asphaltene in different solvents was investigated.

PMID: 31542686 [PubMed - as supplied by publisher]

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